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PUBCHEM-ZINC02525866

 MMsINC code: MMs02893543
Type: Ionized
Formula: C13H21N2O5-
SMILES:   O(C(C)(C)C)C(=O)CC(N)C(=O)N1CCCC1C(=O)[O-]
InChI:   InChI=1/C13H22N2O5/c1-13(2,3)20-10(16)7-8(14)11(17)15-6-4-5-9(15)12(18)19/h8-9H,4-7,14H2,1-3H3,(H,18,19)/p-1/t8-,9+/m0/s1

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Potential Energy
Epot(MMFF94)=62.5689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.32 g/mol  logS: -1.42887  SlogP: -1.2136  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.107634  Sterimol/B1: 2.47529  Sterimol/B2: 4.16018  Sterimol/B3: 4.61272
  Sterimol/B4: 5.60702  Sterimol/L: 14.411 
 
 Surface and Volume Properties
  Accessible surface: 500.56  Positive charged surface: 314.852  Negative charged surface: 185.709  Volume: 271.125
  Hydrophobic surface: 278.802  Hydrophilic surface: 221.758
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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MMs02893542
PUBCHEM-ZINC02525866